Related papers: Machine Learned Interatomic Potential for Dispersi…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
Many materials's properties and phase boundaries are generally not well known under extreme pressure and temperature conditions. This is a consequence of the scarcity of experimental information and the difficulty of extrapolating…
Reflection and implantation of low energy helium (He) ions by tungsten (W) substrate are studied using molecular dynamics (MD) simulations. Motivated by the ITER divertor design, our study considers a range of W substrate temperatures (300…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…
We carry out strain-controlled in-situ compression experiments of micron-sized tungsten (W) micropillars in the temperature range 300-900 K, together with simulations of three-dimensional discrete dislocation dynamics (DDD) at the same…
Dual-phase $\gamma$-TiAl and $\alpha_2$-Ti$_{3}$Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show…
We report on the structural and superconducting properties of nanocrystalline tungsten thin films growth by sputtering at room temperature with an N2:Ar mixture (N2 from 3% to 50%). The crystalline phases were identified by comparing…
The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…
A novel W-based refractory high entropy alloy with outstanding radiation resistance has been developed. The alloy was grown as thin films showing a bimodal grain size distribution in the nanocrystalline and ultrafine regimes and a unique 4…
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…
With construction of ITER progressing and existing tokamaks carrying out ITER-relevant experiments, accurate fundamental and derived atomic data for numerous ionization stages of tungsten (W) is required to assess the potential effect of…
The discovery of very large piezo- and pyroelectric effects in ZrO2 and HfO2-based thin films opens up new opportunities to develop silicon-compatible sensor and actor devices. The effects are amplified close to the polar-orthorhombic to…
Progress in superconducting device and detector technologies over the past decade have realized practical applications in quantum computers, detectors for far-infrared telescopes, and optical communications. Superconducting thin film…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Yttria stabilized Zirconia (YSZ) pellets with different crystallite sizes were irradiated with 80 MeV Ag$^{6+}$ ions at room temperature and 1000 K to understand the role of crystallite size/material microstructure and irradiation…
Room and high temperature mechanical properties of reactive magnetron sputtered TaSiN coatings were measured using nanoindentation (between 25C and 500C). Fracture toughness was also evaluated at a similar temperature range using the…
A computationally efficient and accurate machine-learned (ML) interatomic potential is developed for Ti$_{n+1}$C$_n$ MXenes. With a diverse set of structures computed with density functional theory, the trained ML potential demonstrates…
Technologies that function at room temperature often require magnets with a high Curie temperature, $T_\mathrm{C}$, and can be improved with better materials. Discovering magnetic materials with a substantial $T_\mathrm{C}$ is challenging…